schrodinger.structutils.smiles module¶

This module is deprecated. Please use the APIs in schrodinger.adapter module instead.

schrodinger.structutils.smiles.remove_stereo_annotation(struct)¶

There is no current option in the SmilesGenerator that can be used to determine stereochemical information from the 3d geometry only. The STEREO_FROM_3D option does not override any stereochemical annotations that are already present in a structure.

If you want the stereochemistry to be determined by the 3d geometry only, use this function to remove any existing stereochemical annotations.

This is a recognized issue that will be addressed in future releases in a backwards compatible way.